LAUSR

Abstract We have investigated the structural, electronic and magnetic properties of Cr-doped BaS for doping concentrations, x = 0.06, 0.12 and 0.25, using full potential linearized augmented plane wave (FP-LAPW) method. Our results reveal that resultant Ba1-xCrxS compounds for x = 0.06, 0.125 and 0.25 are half-metallic ferromagnets (HMFs) with 100% spin polarization at the Fermi level (EF). The half-metallic gap decreases with increase in doping concentrations from 6% to 25% of the studied compounds. The Cr atom induces a total magnetic moment of ∼4.0 μB, which eventually confirms the ferromagnetic character of all compounds. Due to the fractional substitution of Cr-atom at the cation (Ba) site, new states get produced at EF which results in emergence of half-metallicity and magnetism in all and makes them useful for spintronic applications.